N-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C19H26N2O3S — CID 172661933

IUPACN-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(C(=O)CSc3ccccc3)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C19H26N2O3S/c1-13(22)20-17-8-14-10-21(11-15(14)9-18(17)24-2)19(23)12-25-16-6-4-3-5-7-16/h3-7,14-15,17-18H,8-12H2,1-2H3,(H,20,22)/t14-,15+,17-,18-/m1/s1
InChIKeyOTGNMCUENWJOGU-CYGHRXIMSA-N
MW362.50 g/mol
LogP2.17
Rot. Bonds5

About N-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172661933) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172661933
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC NameN-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(C(=O)CSc3ccccc3)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C19H26N2O3S/c1-13(22)20-17-8-14-10-21(11-15(14)9-18(17)24-2)19(23)12-25-16-6-4-3-5-7-16/h3-7,14-15,17-18H,8-12H2,1-2H3,(H,20,22)/t14-,15+,17-,18-/m1/s1
InChIKeyOTGNMCUENWJOGU-CYGHRXIMSA-N
XLogP2.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Related Compounds

N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(E)-3-phenylprop-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172673134
N-[(3aS,5R,6R,7aR)-6-methoxy-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172672775
N-[(3aS,5R,6R,7aR)-6-methoxy-2-(4-methylphthalazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172669508
N-[(3aS,5R,6R,7aR)-2-(4-hydroxy-2-methylbenzoyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172665207
N-[(3aS,5R,6R,7aR)-2-[(2,5-dichlorophenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172663078
N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(2-methyl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172660723
2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid
CID 116681574
1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 39073681
N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172673327
N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid
CID 172911696
1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3,3-diphenylpropan-1-one;formic acid
CID 172911477
N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172662794

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172661933) is N-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CO[C@@H]1C[C@H]2CN(C(=O)CSc3ccccc3)C[C@H]2C[C@H]1NC(C)=O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is OTGNMCUENWJOGU-CYGHRXIMSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-13(22)20-17-8-14-10-21(11-15(14)9-18(17)24-2)19(23)12-25-16-6-4-3-5-7-16/h3-7,14-15,17-18H,8-12H2,1-2H3,(H,20,22)/t14-,15+,17-,18-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 362.50 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172661933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).